학술논문
Crystal structure, Hirshfeld surface analysis, DFT and molecular docking investigation of 2-(2-oxo- 1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin- 3-yl)ethoxy]quinoline-4-carboxylate.
Document Type
Article
Author
Source
Subject
*SURFACE analysis
*MOLECULAR docking
*CRYSTAL structure
*DIHEDRAL angles
*COVID-19
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Language
ISSN
2056-9890
Abstract
In the molecular structure of the title compound, C20H21N3O7, the quinoline ring system is slightly bent, with a dihedral angle between the phenyl and the pyridine rings of 3.47 (7)°. In the crystal, corrugated layers of molecules extending along the ab plane are generated by C—HO hydrogen bonds. The intermolecular interactions were quantified by Hirshfeld surface analysis and two-dimensional fingerprint plots. The most significant contributions to the crystal packing are from HH (42.3%), HO/OH (34.5%) and HC/ CH (17.6%) contacts. Molecular orbital calculations providing electron-density plots of the HOMO and LUMO as well as molecular electrostatic potentials (MEP) were computed, both with the DFT/B3LYP/6–311 G++(d,p) basis set. A molecular docking study between the title molecule and the COVID-19 main protease (PDB ID: 6LU7) was performed, showing that it is a good agent because of its affinity and ability to adhere to the active sites of the protein. [ABSTRACT FROM AUTHOR]